3-(2-methoxyphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 860491
• Molecular Formular: C18H15F3N4O2
• Molecular Mass: 376.3325096
• Monoisotopic Mass: 376.1147104
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H15F3N4O2/c1-27-15-7-3-2-6-12(15)13-9-14(25-24-13)17(26)23-16(18(19,20)21)11-5-4-8-22-10-11/h2-10,16H,1H3,(H,23,26)(H,24,25)
• InChIKey: KJXVJFQQSXUQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-methoxyphenyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.168253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6076634
• LogD (pH = 7.4): 2.6608148
• Log P: 2.6688156
• Molar Refractivity: 92.4014 cm^3
• Polarizability: 35.04558 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -2.23
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6